English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

1FB

Summary

Name:	1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C15 H16 Cl N5 O
Formal charge:	0
Formula weight:	317.773 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-tert-butyl-3-(3-chlorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.6	1-tert-butyl-3-(3-chloranylphenoxy)pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3cccc(Oc2nn(c1ncnc(c12)N)C(C)(C)C)c3
InChI	InChI	1.03	InChI=1S/C15H16ClN5O/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
InChIKey	InChI	1.03	FOCSESRERLFAOP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13
SMILES	CACTVS	3.370	CC(C)(C)n1nc(Oc2cccc(Cl)c2)c3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)n1c2c(c(ncn2)N)c(n1)Oc3cccc(c3)Cl

226262

PDB entries from 2024-10-16

PDB statistics

PDBj update info

Contact PDBj

numon